1-{4-[2-(tert-butylamino)-3-hydroxypropoxy]phenyl}-3-cyclohexylurea

• ChemBase ID: 165198
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: C1C(CCCC1)NC(=O)Nc1ccc(cc1)OCC(CO)NC(C)(C)C
• Canonical SMILES: OCC(NC(C)(C)C)COc1ccc(cc1)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H33N3O3/c1-20(2,3)23-17(13-24)14-26-18-11-9-16(10-12-18)22-19(25)21-15-7-5-4-6-8-15/h9-12,15,17,23-24H,4-8,13-14H2,1-3H3,(H2,21,22,25)
• InChIKey: FNQWDIBHAKDJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(tert-butylamino)-3-hydroxypropoxy]phenyl}-3-cyclohexylurea
• IUPAC Traditional name: 1-{4-[2-(tert-butylamino)-3-hydroxypropoxy]phenyl}-3-cyclohexylurea
• Synonyms: N-Cyclohexyl-N'-[2-(tert-butyl)amino-3-hydroxypropoxy]phenylurea

Database IDs

• PubChem SID: 162259331
• PubChem CID: 71315073

CALCULATED PROPERTIES

• Acid pKa: 14.126242
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.32707235
• LogD (pH = 7.4): 0.94556844
• Log P: 2.8019073
• Molar Refractivity: 104.4643 cm^3
• Polarizability: 40.533985 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C987995

Byproduct of Talinolol synthesis.